Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study

In this work, lanthanum doping on corannulene (C20H10) buckybowls has been explored for their geometrical, electronic and nonlinear optical (NLO) properties via DFT simulations. The interaction energies of -21.75 to -40.01 kcal/mol reflect that A-D complexes are thermodynamically stable. The HOMO-LUMO energy gaps of designed complexes are decreased significantly up to 48.92%. A maximum charge transfer of 1.452 |e| is observed for complex A as revealed by natural bond orbital analysis. Non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses have confirmed the presence of various interactions in the complexes. The complexes are transparent in UV-Visible region and absorption maxima fall near infrared region (1123-2032 nm). The highest nonlinear optical response in terms of first hyperpolarizability value of 5.08 x 104 au is observed for complex C. The hyper-Rayleigh scattering (beta HRS) and frequency dependent hyperpolarizability coefficients including electro-optical Pockel's effect and second harmonic generation are also computed theoretically.

Automated summary

In this study, the effects of lanthanum doping on corannulene buckybowls were investigated through DFT simulations. The results revealed that the designed complexes exhibited stable thermodynamic properties and significantly reduced HOMO-LUMO energy gaps. The maximum charge transfer and presence of various interactions in the complexes were also observed. The complexes showed transparency in the UV-Visible region and had strong nonlinear optical responses, making them potentially useful for optical applications.